2-[3-(4-methylphenoxy)propylsulfinyl]-4-(4-methylphenyl)butanoic acid

C21H26O4S — CID 123116575

IUPAC2-[3-(4-methylphenoxy)propylsulfinyl]-4-(4-methylphenyl)butanoic acid
SMILESCc1ccc(CCC(C(=O)O)S(=O)CCCOc2ccc(C)cc2)cc1
InChIInChI=1S/C21H26O4S/c1-16-4-8-18(9-5-16)10-13-20(21(22)23)26(24)15-3-14-25-19-11-6-17(2)7-12-19/h4-9,11-12,20H,3,10,13-15H2,1-2H3,(H,22,23)
InChIKeyAFWKHBRSXLTVIF-UHFFFAOYSA-N
MW374.50 g/mol
LogP3.91
Rot. Bonds10

About 2-[3-(4-methylphenoxy)propylsulfinyl]-4-(4-methylphenyl)butanoic acid

2-[3-(4-methylphenoxy)propylsulfinyl]-4-(4-methylphenyl)butanoic acid (PubChem CID 123116575) has the molecular formula C21H26O4S and a molecular weight of 374.50 g/mol. Its IUPAC name is 2-[3-(4-methylphenoxy)propylsulfinyl]-4-(4-methylphenyl)butanoic acid.

Molecular Properties

Compound Name2-[3-(4-methylphenoxy)propylsulfinyl]-4-(4-methylphenyl)butanoic acid
PubChem CID123116575
Molecular FormulaC21H26O4S
Molecular Weight374.50 g/mol
Exact Mass374.16
IUPAC Name2-[3-(4-methylphenoxy)propylsulfinyl]-4-(4-methylphenyl)butanoic acid
SMILESCc1ccc(CCC(C(=O)O)S(=O)CCCOc2ccc(C)cc2)cc1
InChIInChI=1S/C21H26O4S/c1-16-4-8-18(9-5-16)10-13-20(21(22)23)26(24)15-3-14-25-19-11-6-17(2)7-12-19/h4-9,11-12,20H,3,10,13-15H2,1-2H3,(H,22,23)
InChIKeyAFWKHBRSXLTVIF-UHFFFAOYSA-N
XLogP3.91
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-5-(4-methylphenoxy)pentanoic acid
CID 69033071
2-[3-(4-methoxyphenoxy)propylsulfinyl]propanoic acid
CID 123103873
2-[2-(4-heptoxyphenyl)ethyl]propanedioic acid
CID 22618800
2-[4-[2-(4-methylphenyl)sulfinylethoxy]phenyl]ethanamine
CID 81319743
1-methyl-4-[3-(4-methylphenoxy)propyl]benzene;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170966340
ethane;4-(4-methylphenoxy)butanoic acid
CID 142364163
N-[4-[2-(4-methylphenyl)ethoxy]phenyl]acetamide
CID 13017655
1-(4-butoxyphenyl)-2-(4-methylphenyl)ethanone
CID 63527517
1-methyl-4-[2-[4-[2-[2-[4-[2-(4-methylphenyl)ethyl]phenoxy]ethoxy]ethoxy]phenyl]ethyl]benzene
CID 139518655
1-methyl-4-(5-phenoxypentyl)benzene
CID 19755668
4-[4-(4-methylphenyl)phenoxy]butanoic acid
CID 22680200
4-methyl-4-[4-[2-(4-methylphenyl)ethoxy]phenoxy]pentan-2-one
CID 153375370

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylphenoxy)propylsulfinyl]-4-(4-methylphenyl)butanoic acid?
The IUPAC name of 2-[3-(4-methylphenoxy)propylsulfinyl]-4-(4-methylphenyl)butanoic acid (CID 123116575) is 2-[3-(4-methylphenoxy)propylsulfinyl]-4-(4-methylphenyl)butanoic acid.
What is the SMILES notation for 2-[3-(4-methylphenoxy)propylsulfinyl]-4-(4-methylphenyl)butanoic acid?
The canonical SMILES for 2-[3-(4-methylphenoxy)propylsulfinyl]-4-(4-methylphenyl)butanoic acid is Cc1ccc(CCC(C(=O)O)S(=O)CCCOc2ccc(C)cc2)cc1.
What is the InChIKey of 2-[3-(4-methylphenoxy)propylsulfinyl]-4-(4-methylphenyl)butanoic acid?
The InChIKey is AFWKHBRSXLTVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O4S/c1-16-4-8-18(9-5-16)10-13-20(21(22)23)26(24)15-3-14-25-19-11-6-17(2)7-12-19/h4-9,11-12,20H,3,10,13-15H2,1-2H3,(H,22,23).
What are the key properties of 2-[3-(4-methylphenoxy)propylsulfinyl]-4-(4-methylphenyl)butanoic acid?
2-[3-(4-methylphenoxy)propylsulfinyl]-4-(4-methylphenyl)butanoic acid has a molecular weight of 374.50 g/mol, XLogP of 3.91, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylphenoxy)propylsulfinyl]-4-(4-methylphenyl)butanoic acid is sourced from PubChem (CID 123116575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).